3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal

• ChemBase ID: 39917
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C(=C\N(C)C)(/c1ccc(cc1)C)\C=O
• Canonical SMILES: O=C/C(=C\N(C)C)/c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO/c1-10-4-6-11(7-5-10)12(9-14)8-13(2)3/h4-9H,1-3H3/b12-8+
• InChIKey: HCAFJKINDHGUDS-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal; (2Z)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal; (2Z)-3-(dimethylamino)-2-(4-methylphenyl)prop-2-enal
• Synonyms: 3-(N,N-Dimethylamino)-2-(4-methylphenyl)acrylaldehyde; 3-(Dimethylamino)-2-(4-methylphenyl)acrylaldehyde

Database IDs

• CAS Number: 53868-38-5
• MDL Number: MFCD07366535
• PubChem SID: 161003224
• PubChem CID: 2763364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6825978
• LogD (pH = 7.4): 2.1336434
• Log P: 2.1438751
• Molar Refractivity: 59.5638 cm^3
• Polarizability: 22.349073 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%